[1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol

C14H16F3NO2 — CID 144770290

IUPAC[1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol
SMILESC=C/C(=C\C(=C/C)Cn1ccc(CO)c1)OC(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-11(7-13(4-2)20-14(15,16)17)8-18-6-5-12(9-18)10-19/h3-7,9,19H,2,8,10H2,1H3/b11-3+,13-7+
InChIKeyPELWQYSABHOPIJ-QGTBJFKBSA-N
MW287.28 g/mol
LogP3.53
Rot. Bonds6

About [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol

[1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol (PubChem CID 144770290) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol
PubChem CID144770290
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name[1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol
SMILESC=C/C(=C\C(=C/C)Cn1ccc(CO)c1)OC(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-11(7-13(4-2)20-14(15,16)17)8-18-6-5-12(9-18)10-19/h3-7,9,19H,2,8,10H2,1H3/b11-3+,13-7+
InChIKeyPELWQYSABHOPIJ-QGTBJFKBSA-N
XLogP3.53
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methylpyrrole-3-methanol
CID 149434
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one
CID 162651169
[1-(Trifluoromethyl)pyrrol-3-yl]methanol
CID 21221494
1-(1-Ethylpyrrol-3-yl)-2,2,2-trifluoroethanol
CID 81604002
1-(1-Tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol
CID 166572690
[1-(Difluoromethyl)pyrrol-3-yl]methanol
CID 66397422
[1-[2-(Trifluoromethoxy)ethyl]pyrrol-3-yl]methanol
CID 66398264
[1-(2,2,2-Trifluoroethyl)pyrrol-3-yl]methanol
CID 66398477
[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrol-3-yl]methanol
CID 66398925
[1-(3,3,3-Trifluoropropyl)pyrrol-3-yl]methanol
CID 66399128
[1-[2-(2,2,2-Trifluoroethoxy)ethyl]pyrrol-3-yl]methanol
CID 66399539
2-Methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-ol
CID 79097521

Frequently Asked Questions

What is the IUPAC name of [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol?
The IUPAC name of [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol (CID 144770290) is [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol.
What is the SMILES notation for [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol?
The canonical SMILES for [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol is C=C/C(=C\C(=C/C)Cn1ccc(CO)c1)OC(F)(F)F.
What is the InChIKey of [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol?
The InChIKey is PELWQYSABHOPIJ-QGTBJFKBSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-11(7-13(4-2)20-14(15,16)17)8-18-6-5-12(9-18)10-19/h3-7,9,19H,2,8,10H2,1H3/b11-3+,13-7+.
What are the key properties of [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol?
[1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol has a molecular weight of 287.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2E,3E)-2-ethylidene-4-(trifluoromethoxy)hexa-3,5-dienyl]pyrrol-3-yl]methanol is sourced from PubChem (CID 144770290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).